ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate

C20H26ClN3O3S+2 — CID 8896453

IUPACethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-3-27-20(26)19-16(12-17(28-19)14-4-6-15(21)7-5-14)22-18(25)13-24-10-8-23(2)9-11-24/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,25)/p+2
InChIKeyDPXUWVQATORERS-UHFFFAOYSA-P
MW423.97 g/mol
LogP0.60
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate

ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 8896453) has the molecular formula C20H26ClN3O3S+2 and a molecular weight of 423.97 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID8896453
Molecular FormulaC20H26ClN3O3S+2
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Nameethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-3-27-20(26)19-16(12-17(28-19)14-4-6-15(21)7-5-14)22-18(25)13-24-10-8-23(2)9-11-24/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,25)/p+2
InChIKeyDPXUWVQATORERS-UHFFFAOYSA-P
XLogP0.60
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 4857796
ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 55773091
ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 4855694
ethyl 5-(4-chlorophenyl)-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55448099
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8896186
ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate
CID 55574727
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-5-phenylthiophene-2-carboxylate
CID 2654063
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070
ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 40843050
ethyl 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 23931565
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate (CID 8896453) is ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C[NH+]1CC[NH+](C)CC1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is DPXUWVQATORERS-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H24ClN3O3S/c1-3-27-20(26)19-16(12-17(28-19)14-4-6-15(21)7-5-14)22-18(25)13-24-10-8-23(2)9-11-24/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,25)/p+2.
What are the key properties of ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate?
ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 423.97 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 8896453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).